Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

269 

Energy 298.15K 

235 

Atomization Enthalpy 298.15K 
 214  
Atomization Enthalpy 0K 
 214  
Entropy (298.15K) 
 195  
Entropy at any temperature 

195 

Integrated Heat Capacity 
 195  
Heat Capacity (Cp) 
 195  
Nuclear Repulsion Energy 

239 

HOMOLUMO Energies 

241 

Barriers to Internal Rotation 
x  14  x 
Geometries 
Cartesians 
x  228 

Internal Coordinates 
x  228  x 
Products of moments of inertia 
x  234  x 
Rotational Constants 
x  241  x 
Point Group 
 241  
Vibrations 
Vibrational Frequencies 
x  239  x 
Vibrational Intensities 
 230  
Zeropoint energies 
 239  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

148 

Dipole 
x  153  x 
Quadrupole 
x  150  x 
Polarizability 
 149  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
